tert-butyl N-[(2S)-3-(2,6-dimethyl-4-oxidanyl-phenyl)-1-[(3S)-3-[4-[[(3S)-2-[(2S)-3-(2,6-dimethyl-4-oxidanyl-phenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]butylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxidanylidene-propan-2-yl]carbamate

Systemtic Name: tert-butyl N-[(2S)-3-(2,6-dimethyl-4-oxidanyl-phenyl)-1-[(3S)-3-[4-[[(3S)-2-[(2S)-3-(2,6-dimethyl-4-oxidanyl-phenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]butylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxidanylidene-propan-2-yl]carbamate Openeye Name: tert-butyl N-[(1S)-2-[(3S)-3-[4-[[(3S)-2-[(2S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-[(4-hydroxy-2,6-dimethyl-phenyl)methyl]-2-oxo-ethyl]carbamate CAS Name: N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-[[4-[[[(3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopropyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]butylamino]-oxomethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[(3S)-3-[4-[[(3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate Traditional Name: N-[(1S)-2-[(3S)-3-[4-[[(3S)-2-[(2S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-hydroxy-2,6-dimethyl-benzyl)-2-keto-ethyl]carbamic acid tert-butyl ester Formula: C56H72N6O10 MolecularWeight: 989.20508

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NCCCCNC(=O)C4CC5=CC=CC=C5CN4C(=O)C(CC6=C(C=C(C=C6C)O)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C)O

Isomeric SMILES

CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NCCCCNC(=O)[C@@H]4CC5=CC=CC=C5CN4C(=O)[C@H](CC6=C(C=C(C=C6C)O)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C)O

InChI

InChI=1S/C56H72N6O10/c1-33-23-41(63)24-34(2)43(33)29-45(59-53(69)71-55(5,6)7)51(67)61-31-39-19-13-11-17-37(39)27-47(61)49(65)57-21-15-16-22-58-50(66)48-28-38-18-12-14-20-40(38)32-62(48)52(68)46(60-54(70)72-56(8,9)10)30-44-35(3)25-42(64)26-36(44)4/h11-14,17-20,23-26,45-48,63-64H,15-16,21-22,27-32H2,1-10H3,(H,57,65)(H,58,66)(H,59,69)(H,60,70)/t45-,46-,47-,48-/m0/s1